%VERSION VERSION_STAMP = V0001.000 DATE = 06/25/09 06:55:51 %FLAG TITLE %FORMAT(20a4) TMP %FLAG POINTERS %FORMAT(10I8) 18 4 10 8 20 10 30 12 0 0 85 1 8 10 12 4 5 3 4 0 0 0 0 0 0 0 0 0 18 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 C8 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 %FLAG CHARGE %FORMAT(5E16.8) -1.49240637E+00 -2.30876541E+00 -2.32880994E+00 -9.60315210E-01 -2.30876541E+00 -2.32880994E+00 -1.49240637E+00 -9.60315210E-01 2.36525454E+00 2.36343231E+00 7.92670050E-01 7.47114300E-01 8.23647960E-01 2.36525454E+00 2.36343231E+00 7.92670050E-01 8.23647960E-01 7.47114300E-01 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 2 1 1 1 2 3 3 4 4 4 3 3 4 4 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 13 12 11 7 9 8 8 5 1 1 2 1 1 1 1 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 2 3 5 8 4 5 6 9 7 8 9 10 %FLAG RESIDUE_LABEL %FORMAT(20a4) TMP %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 4.78400000E+02 3.23500000E+02 3.44300000E+02 3.37300000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.38700000E+00 1.51300000E+00 1.08700000E+00 1.09200000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.72000000E+01 4.85000000E+01 4.70000000E+01 6.38000000E+01 3.94000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.09387240E+00 2.09457053E+00 1.92248100E+00 2.10539158E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 0.00000000E+00 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 0.00000000E+00 3.14159400E+00 %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 8.19971662E+05 9.24822270E+05 1.04308023E+06 7.62451550E+04 8.59947003E+04 5.71629601E+03 8.61541883E+04 9.71708117E+04 6.55825601E+03 7.51607703E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.31102864E+02 5.99015525E+02 6.75612247E+02 1.04660679E+02 1.18043746E+02 1.85196588E+01 1.12529845E+02 1.26919150E+02 2.00642027E+01 2.17257828E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 3 24 3 6 27 3 9 30 4 9 33 4 9 36 4 12 39 3 15 42 3 21 45 4 21 48 4 21 51 4 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 0 6 1 0 9 2 3 12 1 6 15 1 12 18 1 15 18 1 18 21 2 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 24 2 0 6 27 2 0 9 30 3 0 9 33 3 0 9 36 3 3 12 39 2 6 15 42 2 12 3 24 2 15 6 27 2 18 12 39 2 18 15 42 2 18 21 45 3 18 21 48 3 18 21 51 3 30 9 33 5 30 9 36 5 33 9 36 5 45 21 48 5 45 21 51 5 48 21 51 5 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 12 1 0 6 15 1 3 0 6 1 3 0 9 4 3 12 18 1 6 0 9 4 6 15 18 1 12 18 15 1 12 18 21 4 15 18 21 4 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 12 39 1 0 6 15 42 1 3 0 6 27 1 3 0 9 30 2 3 0 9 33 2 3 0 9 36 2 6 0 3 24 1 6 0 9 30 2 6 0 9 33 2 6 0 9 36 2 9 0 3 24 1 9 0 6 27 1 12 18 15 42 1 12 18 21 45 2 12 18 21 48 2 12 18 21 51 2 15 18 12 39 1 15 18 21 45 2 15 18 21 48 2 15 18 21 51 2 18 12 3 24 1 18 15 6 27 1 21 18 12 39 1 21 18 15 42 1 24 3 12 39 1 27 6 15 42 1 0 12 -3 -24 3 0 15 -6 -27 3 3 18 -12 -39 3 6 18 -15 -42 3 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 12 18 1 0 6 -15 18 1 3 0 6 15 1 3 12 -18 15 1 3 12 18 21 1 6 0 3 12 1 6 15 -18 12 1 6 15 18 21 1 9 0 3 12 1 9 0 6 15 1 9 0 -6 -3 3 21 12 -18 -15 3 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 9 10 11 12 13 14 15 3 4 5 6 7 8 9 10 11 12 13 14 4 5 6 7 8 9 10 11 12 13 15 5 6 9 10 11 12 13 6 7 8 9 14 15 16 17 18 7 8 10 14 15 16 17 18 8 9 10 14 15 16 17 18 14 15 16 17 18 14 15 12 13 13 0 0 0 17 18 18 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) ca ca ca c3 ca ca ca c3 ha ha hc hc hc ha ha hc hc hc %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA %FLAG JOIN_ARRAY %FORMAT(10I8) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 %FLAG IROTAT %FORMAT(10I8) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 %FLAG RADIUS_SET %FORMAT(1a80) H(N)-modified Bondi radii (mbondi2) %FLAG RADII %FORMAT(5E16.8) 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 %FLAG SCREEN %FORMAT(5E16.8) 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01